(2R,4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]-4-[dimethyl(phenyl)silyl]oxolane-2-carbaldehyde

C30H54O3Si2 — CID 11511926

About (2R,4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]-4-[dimethyl(phenyl)silyl]oxolane-2-carbaldehyde

(2R,4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]-4-[dimethyl(phenyl)silyl]oxolane-2-carbaldehyde (PubChem CID 11511926) has the molecular formula C30H54O3Si2 and a molecular weight of 518.93 g/mol. Its IUPAC name is (2R,4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]-4-[dimethyl(phenyl)silyl]oxolane-2-carbaldehyde.

Molecular Properties

• Compound Name: (2R,4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]-4-[dimethyl(phenyl)silyl]oxolane-2-carbaldehyde
• PubChem CID: 11511926
• Molecular Formula: C30H54O3Si2
• Molecular Weight: 518.93 g/mol
• Exact Mass: 518.36
• IUPAC Name: (2R,4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]-4-[dimethyl(phenyl)silyl]oxolane-2-carbaldehyde
• SMILES: CCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@@H](C=O)C[C@H]1[Si](C)(C)c1ccccc1
• InChI: InChI=1S/C30H54O3Si2/c1-9-10-11-12-13-14-15-19-22-27(33-35(7,8)30(2,3)4)29-28(23-25(24-31)32-29)34(5,6)26-20-17-16-18-21-26/h16-18,20-21,24-25,27-29H,9-15,19,22-23H2,1-8H3/t25-,27-,28-,29+/m1/s1
• InChIKey: SIRRLHAAMKCPHW-PXTYPYQWSA-N
• XLogP: 8.25
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.93
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]-4-[dimethyl(phenyl)silyl]oxolane-2-carbaldehyde?

The IUPAC name of (2R,4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]-4-[dimethyl(phenyl)silyl]oxolane-2-carbaldehyde (CID 11511926) is (2R,4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]-4-[dimethyl(phenyl)silyl]oxolane-2-carbaldehyde.

What is the SMILES notation for (2R,4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]-4-[dimethyl(phenyl)silyl]oxolane-2-carbaldehyde?

The canonical SMILES for (2R,4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]-4-[dimethyl(phenyl)silyl]oxolane-2-carbaldehyde is CCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@@H](C=O)C[C@H]1[Si](C)(C)c1ccccc1.

What is the InChIKey of (2R,4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]-4-[dimethyl(phenyl)silyl]oxolane-2-carbaldehyde?

The InChIKey is SIRRLHAAMKCPHW-PXTYPYQWSA-N. The full InChI is InChI=1S/C30H54O3Si2/c1-9-10-11-12-13-14-15-19-22-27(33-35(7,8)30(2,3)4)29-28(23-25(24-31)32-29)34(5,6)26-20-17-16-18-21-26/h16-18,20-21,24-25,27-29H,9-15,19,22-23H2,1-8H3/t25-,27-,28-,29+/m1/s1.

What are the key properties of (2R,4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]-4-[dimethyl(phenyl)silyl]oxolane-2-carbaldehyde?

(2R,4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]-4-[dimethyl(phenyl)silyl]oxolane-2-carbaldehyde has a molecular weight of 518.93 g/mol, XLogP of 8.25, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]-4-[dimethyl(phenyl)silyl]oxolane-2-carbaldehyde is sourced from PubChem (CID 11511926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).